ID: ALA5181027

Chembl Id: CHEMBL5181027

PubChem CID: 168276356

Max Phase: Preclinical

Molecular Formula: C32H41NO4

Molecular Weight: 503.68

Names and Identifiers

Canonical SMILES:  C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C

Standard InChI:  InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,23-26,28,34,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/b27-22+/t17-,18+,23+,24-,25+,26+,28-,30+,31+,32-/m1/s1

Standard InChI Key:  RHWUVEFQIICMCY-LWZBBKNSSA-N

Alternative Forms

1. Parent:

   

   ALA5181027

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 503.68

Molecular Weight (Monoisotopic): 503.3036

AlogP: 5.71

#Rotatable Bonds: 1

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.76

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: 2.10

References

1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH..  (2022)  Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512.,  85  (8.0): [PMID:35930265] [10.1021/acs.jnatprod.2c00473]

Source

Source(1):

• Scientific Literature